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BioLiP Library

PDB CCD ID: 8BY
Number of entries in BioLiP: 2
Chemical formula: C21 H18 N2 O2
InChI: InChI=1S/C21H18N2O2/c1-13(2)25-20-11-18-16(10-19(20)21(23)24)4-3-5-17(18)15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,24)
InChIKey: IDCYKLUUMJIGRR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c32c(c1ccc(C#N)cc1)cccc2cc(c(c3)OC(C)C)C(=O)N
OpenEye OEToolkits 2.0.6CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N
CACTVS 3.385CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O
Name:5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide
ChEMBL: CHEMBL4086222
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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